1-phenyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

• ChemBase编号: 122184
• 分子式: C13H7F3N2O2S
• 平均质量: 312.2670896
• 单一同位素质量: 312.01803313
• SMILES: c12c(n(nc1C(F)(F)F)c1ccccc1)sc(c2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(s1)n(nc2C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C13H7F3N2O2S/c14-13(15,16)10-8-6-9(12(19)20)21-11(8)18(17-10)7-4-2-1-3-5-7/h1-6H,(H,19,20)
• InChIKey: IBFRNWNJNFZWRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
• IUPAC传统名: 1-phenyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carboxylic acid
• 别名: 1-phenyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

登记号

• PubChem SID: 162216537
• PubChem CID: 7144596

理论计算性质

• Acid pKa: 3.2966998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0814188
• LogD (pH = 7.4): 0.8406104
• Log P: 4.267409
• 摩尔折射率: 69.4197 cm^3
• 极化性: 26.470415 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true